Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex (Q41230962)

28 September 2017

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex (English)

1 reference

28 September 2017

Leon Freitag

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Mickaël G Delcey

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Roland Lindh

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Thomas Bondo Pedersen

object named as

Thomas Bondo Pedersen

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Markus Reiher

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Stefan Knecht

1 reference

28 September 2017

Sebastian F Keller

series ordinal

1 reference

28 September 2017

Francesco Aquilante

series ordinal

1 reference

28 September 2017

Leticia González

series ordinal

1 reference

28 September 2017

language of work or name

English

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publication date

13 March 2015

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Physical Chemistry Chemical Physics

28 September 2017

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inferred from page(s)

published in

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28 September 2017

1 reference

28 September 2017

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28 September 2017

14383-14392

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Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Orbital Entanglement in Bond-Formation Processes

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Mechanism elucidation of the cis-trans isomerization of an azole ruthenium-nitrosyl complex and its osmium counterpart

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Accurate ab Initio Spin Densities

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Biological activity of ruthenium nitrosyl complexes

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

The Density Matrix Renormalization Group in Quantum Chemistry

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Photoactive ruthenium nitrosyls: Effects of light and potential application as NO donors

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Density functional theory for transition metals and transition metal chemistry

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

MOLCAS 7: the next generation

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

From bench to bedside--preclinical and early clinical development of the anticancer agent indazolium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (KP1019 or FFC14A).

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Ruthenium antimetastatic agents

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

A Ruthenium Nitrosyl That Rapidly Delivers NO to Proteins in Aqueous Solution upon Short Exposure to UV Light

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Non-heme iron nitrosyls in biology

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Mechanistic aspects of the reactions of nitric oxide with transition-metal complexes

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Generalized Gradient Approximation Made Simple

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Reactivity of the binuclear non-heme iron active site of Δ⁹ desaturase studied by large-scale multireference ab initio calculations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Density-matrix algorithms for quantum renormalization groups.

14 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

14 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Determining factors for the accuracy of DMRG in chemistry

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Widely differing photochemical behavior in related octahedral {Ru-NO}6 compounds: intramolecular redox isomerism of the excited state controlling the photodelivery of NO.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Insights into current limitations of density functional theory.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Fast noniterative orbital localization for large molecules

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Two-site entropy and quantum phase transitions in low-dimensional models

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

A Phase I and pharmacological study with imidazolium-trans-DMSO-imidazole-tetrachlororuthenate, a novel ruthenium anticancer agent.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Synthesis and structural, spectroscopic, and electrochemical characterization of new ruthenium dimethyl sulfoxide nitrosyls

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Photochemical nitric oxide precursors: synthesis, photochemistry, and ligand substitution kinetics of ruthenium salen nitrosyl and ruthenium salophen nitrosyl complexes

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Tuning the electronic structure of octahedral iron complexes [FeL(X)] (L = 1-alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane, X = Cl, CH(3)O, CN, NO). The S = 1/2 <==>3/2 Spin equilibrium of [FeL(Pr)(NO)].

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4447059

Principles of structure, bonding, and reactivity for metal nitrosyl complexes

19 August 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

On the “Brown-Ring” Reaction Product via Density-Functional Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

A natural orbital diagnostic for multiconfigurational character in correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8Series: [Fe(NO)(cyclam-ac)]2+/+/0

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Entanglement Measures for Single- and Multireference Correlation Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC4CP05278A

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

21 January 2018

1 reference

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Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds

21 January 2018

1 reference

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

21 January 2018

1 reference

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Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

21 January 2018

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12 December 2020

New Relativistic ANO Basis Sets for Transition Metal Atoms

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12 December 2020

Density matrix formulation for quantum renormalization groups

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12 December 2020

The Metal−NO Interaction in the Redox Systems [Cl5Os(NO)]n-,n= 1−3, andcis-[(bpy)2ClOs(NO)]2+/+: Calculations, Structural, Electrochemical, and Spectroscopic Results

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12 December 2020

Systematic truncation of the virtual space in multiconfigurational perturbation theory

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12 December 2020

Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study

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12 December 2020

Analytic derivatives for the Cholesky representation of the two-electron integrals

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12 December 2020

The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes--a computational study

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12 December 2020

Ru-NO and Ru-NO2 bonding linkage isomerism in cis-[Ru(NO)(NO)(bpy)2](2+/+) complexes - a theoretical insight

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12 December 2020

NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations

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12 December 2020

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12 December 2020

Identifiers

DOI

10.1039/C4CP05278A

1 reference

28 September 2017

1 reference

28 September 2017

PubMed publication ID

25767830

1 reference